Hemibastadinol 2

Details

• Internal ID: 60825e81-28fb-4e14-bda6-23e23ac03f59
• Taxonomy: Benzenoids > Phenols > Halophenols > Bromophenols > O-bromophenols
• IUPAC Name: (2S)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanamide
• SMILES (Canonical): C1=CC(=C(C=C1CCNC(=O)C(CC2=CC(=C(C(=C2)Br)O)Br)O)Br)O
• SMILES (Isomeric): C1=CC(=C(C=C1CCNC(=O)[C@H](CC2=CC(=C(C(=C2)Br)O)Br)O)Br)O
• InChI: InChI=1S/C17H16Br3NO4/c18-11-5-9(1-2-14(11)22)3-4-21-17(25)15(23)8-10-6-12(19)16(24)13(20)7-10/h1-2,5-7,15,22-24H,3-4,8H2,(H,21,25)/t15-/m0/s1
• InChI Key: JCPIPPTTWCBNQY-HNNXBMFYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆Br₃NO₄
• Molecular Weight: 538.00 g/mol
• Exact Mass: 536.86090 g/mol
• Topological Polar Surface Area (TPSA): 89.80 Ų
• XlogP: 4.20

Synonyms

• (2S)-N-[2-(3-Bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.86%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.05%	91.11%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	94.44%	89.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.94%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.93%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.21%	99.17%
CHEMBL4208	P20618	Proteasome component C5	89.54%	90.00%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	89.50%	95.34%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	87.81%	96.67%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	86.62%	96.37%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.14%	99.15%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.53%	89.34%
CHEMBL233	P35372	Mu opioid receptor	84.23%	97.93%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.85%	85.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.57%	94.45%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.11%	89.67%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.39%	97.23%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.99%	100.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	81.91%	83.10%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.28%	95.17%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.17%	94.00%
CHEMBL2535	P11166	Glucose transporter	80.93%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10052942
• LOTUS: LTS0204718
• wikiData: Q105125023